============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 7 0.840 27.357 72.088 60.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA6 ASP 1 H -0.02 0.00 0.02 -0.55 8.40 7.86 1nkfA6 ASP 1 HA 0.00 -0.07 0.14 -0.75 4.63 3.94 1nkfA6 ASP 1 HB2 -0.03 0.08 -0.10 -0.04 2.71 2.62 1nkfA6 ASP 1 HB3 -0.02 0.07 0.01 -0.04 2.70 2.73 1nkfA6 LYS 2 H 0.01 0.11 0.10 -0.55 8.42 8.09 1nkfA6 LYS 2 HA 0.00 0.26 0.64 -0.75 4.32 4.47 1nkfA6 LYS 2 HB2 0.01 0.09 0.02 -0.04 1.87 1.95 1nkfA6 LYS 2 HB3 0.01 -0.09 0.08 -0.04 1.79 1.75 1nkfA6 LYS 2 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.29 1nkfA6 LYS 2 HG3 0.01 0.06 0.12 -0.04 1.46 1.60 1nkfA6 LYS 2 HD2 0.01 0.06 0.01 -0.04 1.69 1.72 1nkfA6 LYS 2 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 1nkfA6 LYS 2 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1nkfA6 LYS 2 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1nkfA6 ASP 3 H 0.02 -0.06 -0.09 -0.55 8.40 7.72 1nkfA6 ASP 3 HA 0.01 0.32 0.82 -0.75 4.63 5.02 1nkfA6 ASP 3 HB2 0.03 -0.08 0.08 -0.04 2.71 2.70 1nkfA6 ASP 3 HB3 0.03 -0.03 0.04 -0.04 2.70 2.70 1nkfA6 GLY 4 H 0.01 0.10 -0.42 -0.55 8.43 7.57 1nkfA6 GLY 4 HA2 -0.01 0.03 0.22 -0.51 4.01 3.74 1nkfA6 GLY 4 HA3 0.00 0.14 0.28 -0.51 4.01 3.92 1nkfA6 ASP 5 H 0.02 -0.19 -0.51 -0.55 8.40 7.17 1nkfA6 ASP 5 HA 0.04 0.27 0.70 -0.75 4.63 4.88 1nkfA6 ASP 5 HB2 0.11 0.06 0.03 -0.04 2.71 2.86 1nkfA6 ASP 5 HB3 0.06 0.09 -0.03 -0.04 2.70 2.77 1nkfA6 GLY 6 H -0.02 -0.13 0.00 -0.55 8.43 7.73 1nkfA6 GLY 6 HA2 -0.18 0.01 0.21 -0.51 4.01 3.55 1nkfA6 GLY 6 HA3 -0.29 0.30 0.85 -0.51 4.01 4.36 1nkfA6 TYR 7 H 0.05 -0.06 0.06 -0.55 8.29 7.78 1nkfA6 TYR 7 HA 0.00 0.22 0.80 -0.75 4.56 4.83 1nkfA6 TYR 7 HB2 0.00 -0.06 -0.06 -0.04 3.06 2.90 1nkfA6 TYR 7 HB3 0.00 0.03 -0.07 -0.04 2.98 2.90 1nkfA6 TYR 7 HD2 0.00 -0.05 -0.16 -0.04 7.15 6.90 1nkfA6 TYR 7 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 1nkfA6 ILE 8 H 0.10 0.28 0.12 -0.55 8.25 8.21 1nkfA6 ILE 8 HA 0.05 0.02 0.95 -0.75 4.18 4.45 1nkfA6 ILE 8 HB 0.03 0.07 0.15 -0.04 1.89 2.10 1nkfA6 ILE 8 HG12 0.01 0.09 -0.04 -0.04 1.49 1.51 1nkfA6 ILE 8 HG13 0.02 -0.14 -0.16 -0.04 1.21 0.88 1nkfA6 ILE 8 HG23 0.02 0.05 -0.13 -0.04 0.93 0.83 1nkfA6 ILE 8 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.76 1nkfA6 SER 9 H 0.04 0.08 0.14 -0.55 8.46 8.17 1nkfA6 SER 9 HA 0.03 0.23 0.57 -0.75 4.49 4.57 1nkfA6 SER 9 HB2 0.02 -0.08 0.05 -0.04 3.95 3.90 1nkfA6 SER 9 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 1nkfA6 ALA 10 H 0.01 0.20 0.16 -0.55 8.40 8.23 1nkfA6 ALA 10 HA 0.01 0.16 0.42 -0.75 4.34 4.18 1nkfA6 ALA 10 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 1nkfA6 ALA 11 H 0.01 0.13 0.03 -0.55 8.40 8.01 1nkfA6 ALA 11 HA 0.01 0.13 0.34 -0.75 4.34 4.06 1nkfA6 ALA 11 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 1nkfA6 GLU 12 H 0.01 -0.12 -1.13 -0.55 8.60 6.81 1nkfA6 GLU 12 HA 0.01 0.15 0.50 -0.75 4.29 4.20 1nkfA6 GLU 12 HB2 0.02 -0.07 0.09 -0.04 2.09 2.09 1nkfA6 GLU 12 HB3 0.02 0.04 0.17 -0.04 1.99 2.19 1nkfA6 GLU 12 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1nkfA6 GLU 12 HG3 0.01 0.13 0.05 -0.04 2.34 2.48 1nkfA6 ALA 13 H 0.02 0.98 0.11 -0.55 8.40 8.95 1nkfA6 ALA 13 HA 0.01 -0.04 0.36 -0.75 4.34 3.91 1nkfA6 ALA 13 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1nkfA6 ALA 14 H 0.01 0.36 -0.52 -0.55 8.40 7.71 1nkfA6 ALA 14 HA 0.00 0.00 0.29 -0.75 4.34 3.88 1nkfA6 ALA 14 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1nkfA6 ALA 15 H 0.01 0.50 -0.43 -0.55 8.40 7.92 1nkfA6 ALA 15 HA 0.00 0.07 0.68 -0.75 4.34 4.34 1nkfA6 ALA 15 HB3 0.00 -0.03 0.10 -0.04 1.41 1.44 1nkfA6 GLN 16 H 0.01 0.29 -0.13 -0.55 8.47 8.09 1nkfA6 GLN 16 HA 0.00 0.14 0.48 -0.75 4.36 4.22 1nkfA6 GLN 16 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 1nkfA6 GLN 16 HB3 0.00 0.01 -0.01 -0.04 2.02 1.98 1nkfA6 GLN 16 HG2 0.01 0.03 -0.78 -0.04 2.40 1.62 1nkfA6 GLN 16 HG3 0.01 -0.22 -0.13 -0.04 2.39 2.01 1nkfA6 GLN 16 HE21 0.00 0.06 -0.29 -0.04 6.97 6.70 1nkfA6 GLN 16 HE22 0.00 0.06 -0.22 -0.04 7.69 7.48